The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH3)3Si-X (with X = I, Br, Cl, Si(CH3)3, SCH3, OCH3, N(CH3)2, CH3) are compared. The electron-acceptor properies of these compounds are enhanced when the substituent contains third-row (or heavier) elements. Geometries and charge distributions in the neutral molecules are calculated at the 3-21G* and 6-31G** ab initio levels (except for X = I, Br). The LUMO energies predicted by 3-21G*, 6-31G**, *SCF and semiempirical MNDO calculations are compared with the resonance energy trend observed in the ET spectra.
Vertical electron affinities in substituted trimethylsilanes
DISTEFANO, Giuseppe;DAL COLLE, Maurizio
1997
Abstract
The gas-phase negative electron affinities obtained by means of electron transmission spectroscopy (ETS) in the series (CH3)3Si-X (with X = I, Br, Cl, Si(CH3)3, SCH3, OCH3, N(CH3)2, CH3) are compared. The electron-acceptor properies of these compounds are enhanced when the substituent contains third-row (or heavier) elements. Geometries and charge distributions in the neutral molecules are calculated at the 3-21G* and 6-31G** ab initio levels (except for X = I, Br). The LUMO energies predicted by 3-21G*, 6-31G**, *SCF and semiempirical MNDO calculations are compared with the resonance energy trend observed in the ET spectra.File in questo prodotto:
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